Phenoxyethanol C8H10O2 structure – Flashcards
Flashcard maker : Alicia Bennett
Contents
| Molecular Formula | C8H10O2 |
| Average mass | 138.164 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 245.2±0.0 °C at 760 mmHg |
| Flash Point | 105.3±14.1 °C |
| Molar Refractivity | 39.1±0.3 cm3 |
| Polarizability | 15.5±0.5 10-24cm3 |
| Surface Tension | 40.0±3.0 dyne/cm |
| Molar Volume | 127.4±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.1±0.1 g/cm3 |
| Boiling Point: | 245.2±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 51.0±3.0 kJ/mol |
| Flash Point: | 105.3±14.1 °C |
| Index of Refraction: | 1.526 |
| Molar Refractivity: | 39.1±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.16 |
| ACD/LogD (pH 5.5): | 1.30 |
| ACD/BCF (pH 5.5): | 5.72 |
| ACD/KOC (pH 5.5): | 121.20 |
| ACD/LogD (pH 7.4): | 1.30 |
| ACD/BCF (pH 7.4): | 5.72 |
| ACD/KOC (pH 7.4): | 121.20 |
| Polar Surface Area: | 29 Å2 |
| Polarizability: | 15.5±0.5 10-24cm3 |
| Surface Tension: | 40.0±3.0 dyne/cm |
| Molar Volume: | 127.4±3.0 cm3 |
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.10 Log Kow (Exper. database match) = 1.16 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 243.84 (Adapted Stein & Brown method) Melting Pt (deg C): 22.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00449 (Mean VP of Antoine & Grain methods) MP (exp database): 14 deg C BP (exp database): 245 deg C VP (exp database): 7.00E-03 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.818e+004 log Kow used: 1.16 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 2.67e+004 mg/L (20 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18918 mg/L Wat Sol (Exper. database match) = 26700.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.55E-008 atm-m3/mole Group Method: 6.74E-008 atm-m3/mole Exper Database: 4.72E-08 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.897E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.16 (exp database) Log Kaw used: -5.715 (exp database) Log Koa (KOAWIN v1.10 estimate): 6.875 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1005 Biowin2 (Non-Linear Model) : 0.9980 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0177 (weeks ) Biowin4 (Primary Survey Model) : 3.8599 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7974 Biowin6 (MITI Non-Linear Model): 0.9108 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9399 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.933 Pa (0.007 mm Hg) Log Koa (Koawin est ): 6.875 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.21E-006 Octanol/air (Koa) model: 1.84E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000116 Mackay model : 0.000257 Octanol/air (Koa) model: 0.000147 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.6727 E-12 cm3/molecule-sec Half-Life = 0.327 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.928 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000187 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 12.12 Log Koc: 1.083 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -0.457 (BCF = 0.3493) log Kow used: 1.16 (expkow database) Volatilization from Water: Henry LC: 4.72E-008 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.458E+004 hours (607.6 days) Half-Life from Model Lake : 1.592E+005 hours (6632 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.501 7.86 1000 Water 37.8 360 1000 Soil 61.6 720 1000 Sediment 0.0787 3.24e+003 0 Persistence Time: 456 hr
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